methyl (1Z)-2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate

C27H34FN3O5SSi — CID 59516958

About methyl (1Z)-2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate

methyl (1Z)-2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate (PubChem CID 59516958) has the molecular formula C27H34FN3O5SSi and a molecular weight of 559.74 g/mol. Its IUPAC name is methyl (1Z)-2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate.

Molecular Properties

• Compound Name: methyl (1Z)-2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate
• PubChem CID: 59516958
• Molecular Formula: C27H34FN3O5SSi
• Molecular Weight: 559.74 g/mol
• Exact Mass: 559.20
• IUPAC Name: methyl (1Z)-2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate
• SMILES: COC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)cc(OCCO[Si](C)(C)C(C)(C)C)c1F
• InChI: InChI=1S/C27H34FN3O5SSi/c1-27(2,3)38(7,8)36-14-13-35-22-16-20(33-4)15-21(23(22)28)24(25(37-6)31-26(32)34-5)30-19-11-9-18(17-29)10-12-19/h9-12,15-16H,13-14H2,1-8H3/b30-24-,31-25-
• InChIKey: JVHGFLRJNVMMPH-ZPEMYOGYSA-N
• XLogP: 6.76
• TPSA: 102.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.74
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate?

The IUPAC name of methyl (1Z)-2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate (CID 59516958) is methyl (1Z)-2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate.

What is the SMILES notation for methyl (1Z)-2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate?

The canonical SMILES for methyl (1Z)-2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate is COC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)cc(OCCO[Si](C)(C)C(C)(C)C)c1F.

What is the InChIKey of methyl (1Z)-2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate?

The InChIKey is JVHGFLRJNVMMPH-ZPEMYOGYSA-N. The full InChI is InChI=1S/C27H34FN3O5SSi/c1-27(2,3)38(7,8)36-14-13-35-22-16-20(33-4)15-21(23(22)28)24(25(37-6)31-26(32)34-5)30-19-11-9-18(17-29)10-12-19/h9-12,15-16H,13-14H2,1-8H3/b30-24-,31-25-.

What are the key properties of methyl (1Z)-2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate?

methyl (1Z)-2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate has a molecular weight of 559.74 g/mol, XLogP of 6.76, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1Z)-2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate is sourced from PubChem (CID 59516958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).